799fb284c8
small updates to the QEQ package for better testing
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- add a "warn no/yes" keyword/value pair to allow turning of the convergence warning
- add a scalar compute to retrieve the number of QEq itration from the fix
- update the buck example input to run all QEq methods from a common restart
- document changes
2021-04-20 14:00:51 -04:00
6f343aaeed
add UNITS keyword comments to fix qeq parameter files
2021-04-18 04:02:18 -04:00
668b74bc09
Merge branch 'master' into spin-kokkos
2021-04-16 17:08:38 -04:00
75579fc100
take advantage of having the common Command base class to unify code paths
2021-04-14 07:05:00 -04:00
b53822da46
provide Command base class in command.h for deriving command styles from
2021-04-13 17:47:00 -04:00
9bc353e5bd
Merge pull request #2585 from tc387/charge_regulation2
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Add fix charge/regulation to MC package
2021-04-12 18:49:03 -04:00
0ca9f2e8a0
Merge pull request #2699 from yury-lysogorskiy/feature/user-pace
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USER-PACE pair_style integration into LAMMPS
2021-04-12 17:05:40 -04:00
e95cbf618b
Merge branch 'master' into charge_regulation2
2021-04-12 09:55:15 -04:00
7d95943b7e
increased bin size in example input file to avoid dangerous builds
2021-04-12 01:46:39 -05:00
d81f03706c
Added an example using real units.
2021-04-12 01:30:36 -05:00
b6b101f29a
update melt example to use velocity with loop geom for consistent velocities
2021-04-09 09:54:47 -04:00
0496626533
Merge branch 'master' into feature/user-pace
2021-04-07 16:26:26 -04:00
0d1ccbe1b5
Move A.Thomson's modifications on doc and examples in:
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- doc/src/.rst
- examples/USER/pace
- potentials
2021-04-07 12:43:28 +02:00
1fe284dbba
add examples for using fix rigid/nv?/small with fix deposit
2021-04-06 07:55:43 -04:00
c62b1b1050
Merge remote-tracking branch 'github/master' into collected-small-changes
2021-04-02 16:08:51 -04:00
4975295e0f
- adding a force/clear equivalent for spins in verlet/kk
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- setting all validation problems for spin/kk
2021-04-01 11:45:16 -06:00
f48af95d49
update gcmc example to use fix rigid/small
2021-04-01 08:23:10 -04:00
2d0aad1904
Merge branch 'spin-kokkos' of github.com:julient31/lammps into spin-kokkos
2021-03-30 10:39:27 -06:00
39dc3e69ba
Commit before pull
2021-03-30 10:35:25 -06:00
71dbf43e09
error our when Fix:set_molecule() is called with unsupported fixes
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also add example input for using fix rigid/small with fix deposit
2021-03-30 11:10:59 -04:00
9b29b1594b
add support for bond/angle/dihedral/improper plugins
2021-03-18 14:40:41 -04:00
31009b0517
Merge branch 'master' into plugin-loader
2021-03-16 19:46:21 -04:00
f72013c5db
Update displace.mod
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The pressure tensor was not computed as time-averaged quantity but as instantaneous value
2021-03-14 12:36:46 +01:00
e3d9c3126b
revert back to not supporting loading plugins on windows
2021-03-13 10:25:44 -05:00
d05137455c
ignore build folders
2021-03-12 22:21:24 -05:00
3e90b1971a
add preliminary support for compiling/loading plugins on windows
2021-03-12 22:21:11 -05:00
7b4e143176
support building plugins on MacOS (tested on version 11.0 aka Big Sur)
2021-03-12 14:29:40 -05:00
c3f6fb914f
add CMake build environment demo for plugins
2021-03-12 11:43:37 -05:00
d95d5f1954
store different factory variants in a union
2021-03-11 23:52:35 -05:00
83583c465e
add support for command plugins with example
2021-03-11 23:09:37 -05:00
9209cbba92
add support for loading plugins for fixes
2021-03-11 21:19:04 -05:00
f982d98574
small tweaks
2021-03-11 19:34:28 -05:00
dfe4f7a49d
small tweaks and simplify
2021-03-11 19:33:50 -05:00
ffda7fcc04
simpler interfaces
2021-03-11 14:02:21 -05:00
8e1ccb6123
next iteration: rename functions/files, split header, store dso handle
2021-03-11 07:26:57 -05:00
f68a7094ad
include /omp variant into plugin example
2021-03-09 18:44:51 -05:00
f0381b48ca
add example for loading a pair style
2021-03-09 15:50:27 -05:00
6b3f0ddd3b
Merge pull request #2647 from agiliopadua/fep
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Updated examples in USER-FEP
2021-03-08 23:00:33 -05:00
7ae2da0ace
Merge pull request #2641 from pedroantoniosantosf/mliap_nn
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Add support for neural network (nn) models to MLIAP package to compute energies and forces without going through Python
2021-03-08 20:27:01 -05:00
f17ac30875
Merge pull request #2590 from markc242/relres-update
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New pair style lj/relres
2021-03-08 19:53:03 -05:00
83fddb1123
Merge branch 'master' into fep
2021-03-08 23:21:11 +01:00
ee07c88184
Update fep examples
2021-03-08 23:19:51 +01:00
e26c9387ae
Update fep examples CHhyd CH4-CF4
2021-03-08 15:58:18 +01:00
ce4d622b15
Improved CH4hyd examples
2021-03-08 00:05:48 +01:00
eee08204c3
Merge branch 'master' into mliap_nn
2021-03-05 22:14:57 -05:00
502d05c88a
update reference log files for lj/relres
2021-03-05 17:54:00 -05:00
38586669f8
Removed compute*.dat and *v2 files
2021-03-04 19:03:11 -03:00
862a5ad2b6
Cleaned up names of PyTorch files
2021-03-03 12:07:45 -07:00
aa5da53b8a
more rearranging, tried to elimiante unnecessary name elements
2021-03-03 11:55:26 -07:00
abfc4465b0
Rearranged nn file locations and names
2021-03-03 11:38:05 -07:00
